arXiv:2607. 08403v1 Announce Type: new Abstract: The application of lightweight Large Language Models in rule-based scientific domains remains severely limited by their tendency to mimic linguistic patterns rather than reproduce axiomatic reasoning, causing frequent hallucinations.
arXiv:2603. 15952v2 Announce Type: replace Abstract: Large language models (LLMs) are capable of emulating reasoning and using tools, creating opportunities for autonomous agents that execute complex scientific tasks.
arXiv:2606. 31229v1 Announce Type: new Abstract: Ideation plays a pivotal role in scientific discovery.
M3OS is a multi‑agent large‑language‑model system that separates molecular‑design reasoning from optimization‑state management using a Monte Carlo graph search. The system maintains a persistent graph of evaluated candidates, transformations, and evidence, while LLM agents use role‑specific contexts to generate and edit molecules with tool‑driven and knowledge‑guided approaches. Across three benchmarks, M3OS outperforms baselines, demonstrating the benefit of persistent search state, specialized agents, and controlled execution for multi‑constraint molecular optimization.
The paper introduces a text-based, multi-agent version of the board game Clue to test multi-step deductive reasoning in large language models (LLMs). Six LLM-based agents (GPT‑4o‑mini and Gemini‑2.5‑Flash) play turn‑based games, and a tool‑augmented approach uses a structured possibility matrix to convert implicit game state into explicit remaining possibilities, thereby offloading memory and deductive constraints from the agents. The study compares this tool‑augmented method against a baseline to assess its impact on reasoning quality and task success in a strategic reasoning environment.
arXiv:2606. 04751v1 Announce Type: new Abstract: Large language models (LLMs) are increasingly deployed as autonomous agents in scientific tasks.
The paper introduces a multitask large reasoning model for molecular science that incorporates chemical knowledge via a multispecialist architecture, chain-of-thought supervision, and molecule-informed reinforcement learning. It coordinates prediction and inference specialists across ten molecular tasks—including description, generation, nomenclature translation, property prediction, and reaction prediction—using task-conditioned routing. The model surpasses more than 20 general-purpose and molecular large language models, improving aggregate performance by 50.3% and outperforming leading multitask baselines on most tasks, while maintaining interpretable chemical inference and demonstrating a workflow for CNS candidate generation and retrosynthetic planning.
arXiv:2608.29263v1 Announce Type: new Abstract: Large Language Models (LLMs) often suffer from hallucination and struggle with complex reasoning tasks requiring multi-hop domain knowledge. While inte...
arXiv:2604. 02923v4 Announce Type: replace-cross Abstract: Large Language Models (LLMs) have demonstrated advanced capabilities but often suffer from factual inaccuracies (hallucinations) and systematic biases.
arXiv:2607. 12771v1 Announce Type: new Abstract: Reaction mechanisms consist of the step-by-step sequences of elementary reactions that explain chemical transformations.
arXiv:2606. 05704v1 Announce Type: cross Abstract: Recent Large Language Models (LLMs) have shown impressive reasoning abilities; but they are still susceptible to hallucinations, intermediate reasoning mistakes, and unreliable reasoning results in complex mathematical reasoning problems.
arXiv:2511. 20297v2 Announce Type: replace Abstract: Large Language Model (LLM)-based agents are increasingly capable of complex, multi-step tasks such as GUI automation, tool use, and data manipulation, yet they cannot learn from experience: each new session rediscovers solutions from scratch.
oMeBench is a large-scale, expert-curated benchmark designed to evaluate large language models (LLMs) on organic mechanism reasoning. It contains over 10,000 annotated mechanistic steps, including reaction type labels, intermediate structures, and difficulty ratings, and introduces the oMeS scoring framework to assess logical consistency and chemical structural similarity. Evaluation shows that while current LLMs display promising chemical intuition, they often fail to produce correct and consistent multi-step reasoning, though prompting and fine-tuning can bring smaller models up to the level of closed‑source frontier models.